Federal Project Grant Summary

The University of New Mexico received a $600,000 Project Grant from the National Science Foundation (NSF) Division of Chemistry under the Mathematical and Physical Sciences program (CFDA 47.049) effective August 1, 2026, through July 31, 2029. The award funds development of theoretical and computational methods for modeling ultrafast quantum dynamics in nanoscale materials and devices. The research team will create novel nonadiabatic molecular dynamics simulation approaches implemented within real-time time-dependent density functional theory (RT-TDDFT) to investigate excited-state dynamics in modern nanoscale materials and multi-component hybrid systems with atomistic precision and fine time-resolution.

Deliverables include advanced simulation methodologies that integrate artificial intelligence and machine learning tools to model, understand, and control far-from-equilibrium dynamics in materials relevant to emerging technologies including spintronics, plasmonics, valleytronics, quantum information, photovoltaics, and photocatalysis. The research will provide fundamental interpretations of experimental data, guide future materials and device design efforts, and generate scalable computational approaches capable of handling larger systems and extended timescales. Additionally, the project will contribute to workforce development by providing research opportunities for graduate and undergraduate students in sophisticated computational methods, thereby strengthening the Nation's STEM workforce pipeline.